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CAS Number: 5069-23-8
SMILES : s1c(CC)ccc1CC
CHEM : 2,5-diethylthiophene
MOL FOR: C8 H12 S1
MOL WT : 140.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 200.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 14.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.349 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 46.5 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 39.8
log Kow used: 3.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 45.04 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.28E-003 atm-m3/mole (6.37E+002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.618E-003 atm-m3/mole (1.640E+002 Pa-m3/mole)
VP: 0.349 mm Hg (source: MPBPVP)
WS: 39.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.89 (KowWin est)
Log Kaw used: -0.590 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.480
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7901
Biowin2 (Non-Linear Model) : 0.8977
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7395 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5083 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2008
Biowin6 (MITI Non-Linear Model): 0.1835
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2425
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.2557
BioHC Half-Life (days) : 18.0159
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 42.5 Pa (0.319 mm Hg)
Log Koa (Koawin est ): 4.480
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.05E-008
Octanol/air (Koa) model: 7.41E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.55E-006
Mackay model : 5.64E-006
Octanol/air (Koa) model: 5.93E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.0530 E-12 cm3/molecule-sec
Half-Life = 0.344 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.133 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.1E-006 (Junge-Pankow, Mackay avg)
5.93E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 749.2 L/kg (MCI method)
Log Koc: 2.875 (MCI method)
Koc : 2375 L/kg (Kow method)
Log Koc: 3.376 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.234 (BCF = 171.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3521 days (HL = 0.4445 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.185 (BCF = 153.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.185 (BAF = 153.1)
log Kow used: 3.89 (estimated)
Volatilization from Water:
Henry LC: 0.00628 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.319 hours
Half-Life from Model Lake : 113.7 hours (4.737 days)
Removal In Wastewater Treatment:
Total removal: 75.64 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 17.72 percent
Total to Air: 57.79 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.02 8.27 1000
Water 29 900 1000
Soil 66.8 1.8e+003 1000
Sediment 1.2 8.1e+003 0
Persistence Time: 278 hr